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Emilian Tuca
Postdoctoral Research Fellow
Chemistry
Phone: 778.587.9597Email: emilian.tuca@ubc.ca
Graduate student supervisor
Research Summary
Development of Atom-Centered Potentials for Application in Solid State Systems
Degrees
PhD, University of Victoria
Research Interests & Projects
My previous research focused on the development of computational tools for the study and prediction of surface self-assembly processes.
In my current project I am developing Atom-Centered Potentials (ACPs) to be used in crystal structure prediction (CSP) via fast and accurate density functional techniques. ACPs are atom-centered one-electron potentials with the same functional form as effective core potentials. They can be used to mitigate the shortcomings of fast methods with small basis sets, by correcting the ground-state wave function and electronic energy, with only a negligible added computational cost to the underlying technique. ACPs have been used effectively to correct properties such as noncovalent binding energies, intra/intermolecular geometries and bond dissociation energies, making them fit for use in studies of chemical reactions in large systems, as well as in protein and supramolecular structural characterizations. For the purposes of CSP, we aim to develop ACPs which additionally correct crystalline properties, resulting in potentials adequate for the detection and ranking of stable crystalline structures in solid state materials.